lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide

C82H116Cl5LiN18O10 — CID 160945680

IUPAClithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide
SMILESC1CCOC1.CCCCN1CCCC1.CCOC(=O)c1cnc2c(c(C)nn2CCCN2CCCC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1nn(CCCN2CCCC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.Cc1nn(CCCN2CCCC2)c2ncc(C(=O)O)c(Cl)c12.OCCCN1CCCC1.[Li+].[OH-]
InChIInChI=1S/C21H23Cl2N5O.C17H23ClN4O2.C15H19ClN4O2.C10H10ClN3O2.C8H17N.C7H15NO.C4H8O.Li.H2O/c1-14-18-19(23)17(21(29)25-16-7-5-15(22)6-8-16)13-24-20(18)28(26-14)12-4-11-27-9-2-3-10-27;1-3-24-17(23)13-11-19-16-14(15(13)18)12(2)20-22(16)10-6-9-21-7-4-5-8-21;1-10-12-13(16)11(15(21)22)9-17-14(12)20(18-10)8-4-7-19-5-2-3-6-19;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-2-3-6-9-7-4-5-8-9;9-7-3-6-8-4-1-2-5-8;1-2-4-5-3-1;;/h5-8,13H,2-4,9-12H2,1H3,(H,25,29);11H,3-10H2,1-2H3;9H,2-8H2,1H3,(H,21,22);4H,3H2,1-2H3,(H,12,13,14);2-8H2,1H3;9H,1-7H2;1-4H2;;1H2/q;;;;;;;+1;/p-1
InChIKeySVBOLKPVBDCZQK-UHFFFAOYSA-M
MW1698.15 g/mol
LogP12.48
Rot. Bonds25

About lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide

lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide (PubChem CID 160945680) has the molecular formula C82H116Cl5LiN18O10 and a molecular weight of 1698.15 g/mol. Its IUPAC name is lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide.

Molecular Properties

Compound Namelithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide
PubChem CID160945680
Molecular FormulaC82H116Cl5LiN18O10
Molecular Weight1698.15 g/mol
Exact Mass1694.77
IUPAC Namelithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide
SMILESC1CCOC1.CCCCN1CCCC1.CCOC(=O)c1cnc2c(c(C)nn2CCCN2CCCC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1nn(CCCN2CCCC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.Cc1nn(CCCN2CCCC2)c2ncc(C(=O)O)c(Cl)c12.OCCCN1CCCC1.[Li+].[OH-]
InChIInChI=1S/C21H23Cl2N5O.C17H23ClN4O2.C15H19ClN4O2.C10H10ClN3O2.C8H17N.C7H15NO.C4H8O.Li.H2O/c1-14-18-19(23)17(21(29)25-16-7-5-15(22)6-8-16)13-24-20(18)28(26-14)12-4-11-27-9-2-3-10-27;1-3-24-17(23)13-11-19-16-14(15(13)18)12(2)20-22(16)10-6-9-21-7-4-5-8-21;1-10-12-13(16)11(15(21)22)9-17-14(12)20(18-10)8-4-7-19-5-2-3-6-19;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-2-3-6-9-7-4-5-8-9;9-7-3-6-8-4-1-2-5-8;1-2-4-5-3-1;;/h5-8,13H,2-4,9-12H2,1H3,(H,25,29);11H,3-10H2,1-2H3;9H,2-8H2,1H3,(H,21,22);4H,3H2,1-2H3,(H,12,13,14);2-8H2,1H3;9H,1-7H2;1-4H2;;1H2/q;;;;;;;+1;/p-1
InChIKeySVBOLKPVBDCZQK-UHFFFAOYSA-M
XLogP12.48
TPSA328.36 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.15
LogP ≤ 512.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide?
The IUPAC name of lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide (CID 160945680) is lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide.
What is the SMILES notation for lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide?
The canonical SMILES for lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide is C1CCOC1.CCCCN1CCCC1.CCOC(=O)c1cnc2c(c(C)nn2CCCN2CCCC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1nn(CCCN2CCCC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.Cc1nn(CCCN2CCCC2)c2ncc(C(=O)O)c(Cl)c12.OCCCN1CCCC1.[Li+].[OH-].
What is the InChIKey of lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide?
The InChIKey is SVBOLKPVBDCZQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23Cl2N5O.C17H23ClN4O2.C15H19ClN4O2.C10H10ClN3O2.C8H17N.C7H15NO.C4H8O.Li.H2O/c1-14-18-19(23)17(21(29)25-16-7-5-15(22)6-8-16)13-24-20(18)28(26-14)12-4-11-27-9-2-3-10-27;1-3-24-17(23)13-11-19-16-14(15(13)18)12(2)20-22(16)10-6-9-21-7-4-5-8-21;1-10-12-13(16)11(15(21)22)9-17-14(12)20(18-10)8-4-7-19-5-2-3-6-19;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-2-3-6-9-7-4-5-8-9;9-7-3-6-8-4-1-2-5-8;1-2-4-5-3-1;;/h5-8,13H,2-4,9-12H2,1H3,(H,25,29);11H,3-10H2,1-2H3;9H,2-8H2,1H3,(H,21,22);4H,3H2,1-2H3,(H,12,13,14);2-8H2,1H3;9H,1-7H2;1-4H2;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide?
lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide has a molecular weight of 1698.15 g/mol, XLogP of 12.48, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-butylpyrrolidine;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylate;oxolane;3-pyrrolidin-1-ylpropan-1-ol;hydroxide is sourced from PubChem (CID 160945680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).